9-[2-(3-oxopiperazin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 765409
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN1CC(=O)NCC1)CC2)Cc1ccncc1
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C21H29N5O3/c27-18-14-24(12-9-23-18)15-20(29)25-10-5-21(6-11-25)4-1-19(28)26(16-21)13-17-2-7-22-8-3-17/h2-3,7-8H,1,4-6,9-16H2,(H,23,27)
• InChIKey: HGNHUNXQHSWDQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3-oxopiperazin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(3-oxopiperazin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-oxopiperazin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.096512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8143882
• LogD (pH = 7.4): -1.5803902
• Log P: -1.5769019
• 摩尔折射率: 108.1406 cm^3
• 极化性: 41.888317 Å^3
• 极化表面积: 85.85 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: -1.32
• LOG S: -0.99
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4