9-[(1S,3R)-3-aminocyclopentanecarbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 336814
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H]1C[C@H](N)CC1)CC2)CCc1nc[nH]c1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C20H31N5O2/c21-16-2-1-15(11-16)19(27)24-9-6-20(7-10-24)5-3-18(26)25(13-20)8-4-17-12-22-14-23-17/h12,14-16H,1-11,13,21H2,(H,22,23)/t15-,16+/m0/s1
• InChIKey: YYEFVLZPXFJJRA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1S,3R)-3-aminocyclopentanecarbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1S,3R)-3-aminocyclopentanecarbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[(1S*,3R*)-3-aminocyclopentyl]carbonyl}-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.102403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.412104
• LogD (pH = 7.4): -3.2708113
• Log P: -0.5985719
• 摩尔折射率: 103.0942 cm^3
• 极化性: 40.2192 Å^3
• 极化表面积: 95.32 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: 4
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.84
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 4