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

• ChemBase编号: 587647
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COCCOC)CC2)Cc1ccncc1
• Canonical SMILES: COCCOCC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C20H29N3O4/c1-26-12-13-27-15-19(25)22-10-6-20(7-11-22)5-2-18(24)23(16-20)14-17-3-8-21-9-4-17/h3-4,8-9H,2,5-7,10-16H2,1H3
• InChIKey: NRSOLCPDGAPERR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.819633
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5222931
• LogD (pH = 7.4): -0.41430882
• Log P: -0.4126892
• 摩尔折射率: 101.374 cm^3
• 极化性: 39.42546 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.13
• LOG S: -1.84
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7