(1S,4R)-4,7,7-trimethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 575711
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: [C@]12(OC(=O)[C@@](C1(C)C)(CC2)C)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNC(=O)[C@@]23CC[C@](C3(C)C)(C(=O)O2)C)nc2c1CCCC2
• InChI: InChI=1S/C20H27N3O3/c1-12-13-7-5-6-8-14(13)23-15(22-12)11-21-16(24)20-10-9-19(4,17(25)26-20)18(20,2)3/h5-11H2,1-4H3,(H,21,24)/t19-,20+/m0/s1
• InChIKey: OPNHWDFSKFJEJB-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-4,7,7-trimethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: (1S,4R)-4,7,7-trimethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• 别名: (1S*,4R*)-4,7,7-trimethyl-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.481015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8014097
• LogD (pH = 7.4): 2.801541
• Log P: 2.801546
• 摩尔折射率: 96.0737 cm^3
• 极化性: 37.58273 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.85
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 3