(1S,4S)-3,3-dimethyl-2-methylidene-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]bicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 512089
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)NCCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: O=C([C@@]12CC[C@@H](C1)C(C2=C)(C)C)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H25N3O2/c1-13-20(2,3)14-8-10-21(13,12-14)19(26)22-11-9-17-23-16-7-5-4-6-15(16)18(25)24-17/h4-7,14H,1,8-12H2,2-3H3,(H,22,26)(H,23,24,25)/t14-,21-/m0/s1
• InChIKey: RKPFXKHESLGMNF-QKKBWIMNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-3,3-dimethyl-2-methylidene-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]bicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: (1S,4S)-3,3-dimethyl-2-methylidene-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]bicyclo[2.2.1]heptane-1-carboxamide
• 别名: (1S*,4S*)-3,3-dimethyl-2-methylene-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]bicyclo[2.2.1]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.8962755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4765258
• LogD (pH = 7.4): 2.4788089
• Log P: 2.4798505
• 摩尔折射率: 102.0912 cm^3
• 极化性: 38.429592 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.26
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4