2-[2-(dimethylamino)ethyl]-9-[(2S)-2-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 834450
• 分子式: C17H29N7O2
• 平均质量: 363.45786
• 单一同位素质量: 363.2382732
• SMILES: n1(nnnc1)[C@H](C(=O)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)[C@@H](n2cnnn2)C)CCC1=O)C
• InChI: InChI=1S/C17H29N7O2/c1-14(24-13-18-19-20-24)16(26)22-8-6-17(7-9-22)5-4-15(25)23(12-17)11-10-21(2)3/h13-14H,4-12H2,1-3H3/t14-/m0/s1
• InChIKey: WVIRYUOODBBEEF-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[(2S)-2-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[(2S)-2-(1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.9116204
• LogD (pH = 7.4): -2.1563065
• Log P: -1.0569434
• 摩尔折射率: 110.9099 cm^3
• 极化性: 37.404083 Å^3
• 极化表面积: 87.46 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: 6
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.96
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5