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

• ChemBase编号: 655496
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H]1N(CCC1)C)CC2)Cc1ccncc1
• Canonical SMILES: CN1CCC[C@H]1C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C21H30N4O2/c1-23-12-2-3-18(23)20(27)24-13-8-21(9-14-24)7-4-19(26)25(16-21)15-17-5-10-22-11-6-17/h5-6,10-11,18H,2-4,7-9,12-16H2,1H3/t18-/m0/s1
• InChIKey: BRHDQOBKWXOXPN-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.339957
• LogD (pH = 7.4): -0.46065542
• Log P: 0.3176601
• 摩尔折射率: 104.5924 cm^3
• 极化性: 40.650375 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.19
• LOG S: -2.07
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3