2-[2-(dimethylamino)ethyl]-8-(5-methoxypyrimidin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 367705
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(N2CC3(CN(C(=O)CC3)CCN(C)C)CCC2)ncc(cn1)OC
• Canonical SMILES: COc1cnc(nc1)N1CCCC2(C1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C18H29N5O2/c1-21(2)9-10-22-13-18(7-5-16(22)24)6-4-8-23(14-18)17-19-11-15(25-3)12-20-17/h11-12H,4-10,13-14H2,1-3H3
• InChIKey: IIZGNLJOSSZMTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-(5-methoxypyrimidin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(5-methoxypyrimidin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-(5-methoxy-2-pyrimidinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• LOG S: -3.45
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.01

JChem

• 摩尔折射率: 98.5873 cm^3
• 极化性: 37.42935 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1171262
• LogD (pH = 7.4): -0.3613791
• Log P: 0.7379894