2-(cyclopropylmethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 566721
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(ncn1)OC)CCC2)CC1CC1
• Canonical SMILES: COc1ncnc(c1)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C18H26N4O2/c1-24-16-9-15(19-13-20-16)21-8-2-6-18(11-21)7-5-17(23)22(12-18)10-14-3-4-14/h9,13-14H,2-8,10-12H2,1H3
• InChIKey: NMAAUIMTDQYPKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-(6-methoxy-4-pyrimidinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• LogD (pH = 5.5): 1.9404114
• LogD (pH = 7.4): 2.0090995
• Log P: 2.0100513
• 摩尔折射率: 93.1912 cm^3
• 极化性: 35.17364 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 2.09
• LOG S: -3.39
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0