1-[(2S,4R)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 416331
• 分子式: C27H41N5OS
• 平均质量: 483.71234
• 单一同位素质量: 483.30318196
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)CC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1CC1=CC[C@H]2C[C@@H]1C2(C)C)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C27H41N5OS/c1-18-13-19(2)29-26(28-18)34-22-15-24(25(33)31-10-6-9-30(5)11-12-31)32(17-22)16-20-7-8-21-14-23(20)27(21,3)4/h7,13,21-24H,6,8-12,14-17H2,1-5H3/t21-,22+,23-,24-/m0/s1
• InChIKey: AIXCUCBCTRLOHI-KIHHCIJBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-L-prolyl}-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.769377
• LogD (pH = 7.4): 1.5517546
• Log P: 2.5777116
• 摩尔折射率: 141.968 cm^3
• 极化性: 54.92573 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -3.07
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5