(1S,4S)-3,3-dimethyl-2-methylidene-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 435051
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)N(Cc1cnccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)[C@@]12CC[C@@H](C1)C(C2=C)(C)C)Cc1cccnc1
• InChI: InChI=1S/C20H26N2O/c1-5-11-22(14-16-7-6-10-21-13-16)18(23)20-9-8-17(12-20)19(3,4)15(20)2/h5-7,10,13,17H,1-2,8-9,11-12,14H2,3-4H3/t17-,20-/m0/s1
• InChIKey: NRAAITDJTSBTIB-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-3,3-dimethyl-2-methylidene-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: (1S,4S)-3,3-dimethyl-2-methylidene-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide
• 别名: (1S*,4S*)-N-allyl-3,3-dimethyl-2-methylene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1575298
• LogD (pH = 7.4): 3.2287853
• Log P: 3.229795
• 摩尔折射率: 93.0761 cm^3
• 极化性: 36.334366 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.25
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5