(1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one

• ChemBase编号: 829883
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: [C@H]12[C@@H](C(=O)N3CCC(c4n(ccn4)C)CC3)[C@H]3O[C@]1(CN(C2=O)CCN)CC3
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H29N5O3/c1-23-11-7-22-17(23)13-3-8-24(9-4-13)18(26)15-14-2-5-20(28-14)12-25(10-6-21)19(27)16(15)20/h7,11,13-16H,2-6,8-10,12,21H2,1H3/t14-,15-,16+,20-/m0/s1
• InChIKey: ZWIGSHSBHCOVGE-MFCZKXCZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decan-4-one
• IUPAC传统名: (1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decan-4-one
• 别名: (1R*,5S*,6R*,7S*)-3-(2-aminoethyl)-6-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-10-oxa-3-azatricyclo[5.2.1.0~1,5~]decan-4-one

理论计算性质

JChem

• Acid pKa: 17.128653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0891113
• LogD (pH = 7.4): -3.2261465
• Log P: -1.4529656
• 摩尔折射率: 102.7967 cm^3
• 极化性: 40.13679 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.78
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 4