1-[(2S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 360950
• 分子式: C26H37N5O3S
• 平均质量: 499.66868
• 单一同位素质量: 499.26171107
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)CN1C[C@@H](C[C@H]1C(=O)N1CCCN(CC1)C)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C26H37N5O3S/c1-18-11-19(2)28-26(27-18)35-23-15-24(25(32)30-8-6-7-29(3)9-10-30)31(17-23)16-20-12-21(33-4)14-22(13-20)34-5/h11-14,23-24H,6-10,15-17H2,1-5H3/t23-,24+/m1/s1
• InChIKey: WEGSVNVBFRPFRL-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-1-(3,5-dimethoxybenzyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.5847567
• LogD (pH = 7.4): 1.2382277
• Log P: 1.9473747
• 摩尔折射率: 141.2713 cm^3
• 极化性: 54.675953 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.14
• LOG S: -2.11
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5