9-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 553538
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H33N5O2/c1-25-15-17(23)14-19(25)21(29)26-12-8-22(9-13-26)7-5-20(28)27(16-22)11-6-18-4-2-3-10-24-18/h2-4,10,17,19H,5-9,11-16,23H2,1H3/t17-,19-/m0/s1
• InChIKey: HZHOTTWKLZJFOQ-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4S)-4-amino-1-methyl-L-prolyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9503953
• LogD (pH = 7.4): -2.5709817
• Log P: -0.6184347
• 摩尔折射率: 111.745 cm^3
• 极化性: 44.02115 Å^3
• 极化表面积: 82.77 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: -0.18
• LOG S: -1.97
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4