3-methyl-7-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 381730
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1cnc(nc1)c1cnccc1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C18H19N5O3/c1-22-11-18(26-17(22)25)5-3-7-23(12-18)16(24)14-9-20-15(21-10-14)13-4-2-6-19-8-13/h2,4,6,8-10H,3,5,7,11-12H2,1H3
• InChIKey: XZMRRIZXCKUTBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39349082
• LogD (pH = 7.4): 0.4016997
• Log P: 0.40180558
• 摩尔折射率: 103.894 cm^3
• 极化性: 35.973595 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.46
• LOG S: -2.69
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 2