(2S)-1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(dipropylamino)propan-1-one

• ChemBase编号: 554206
• 分子式: C19H38N4O
• 平均质量: 338.53122
• 单一同位素质量: 338.30456186
• SMILES: C(=O)(N1CCC2(N(CCN(C2)C)C)CC1)[C@@H](N(CCC)CCC)C
• Canonical SMILES: CCCN([C@H](C(=O)N1CCC2(CC1)CN(C)CCN2C)C)CCC
• InChI: InChI=1S/C19H38N4O/c1-6-10-22(11-7-2)17(3)18(24)23-12-8-19(9-13-23)16-20(4)14-15-21(19)5/h17H,6-16H2,1-5H3/t17-/m0/s1
• InChIKey: MBBVKZRPSNCBJO-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(dipropylamino)propan-1-one
• IUPAC传统名: (2S)-1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(dipropylamino)propan-1-one
• 别名: N-[(1S)-2-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)-1-methyl-2-oxoethyl]-N-propylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.915468
• LogD (pH = 7.4): -1.678386
• Log P: 1.4336816
• 摩尔折射率: 102.1182 cm^3
• 极化性: 40.062817 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.56
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6