7-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 775856
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)N1CCc2c(=O)n(c(nc2CC1)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)C(=O)[C@@]12CC[C@@H](C1)C(C2=C)(C)C
• InChI: InChI=1S/C21H29N3O2/c1-13-20(3,4)15-6-9-21(13,12-15)19(26)24-10-7-16-17(8-11-24)22-14(2)23(5)18(16)25/h15H,1,6-12H2,2-5H3/t15-,21-/m0/s1
• InChIKey: GLFIMEDFBNZCDH-BTYIYWSLSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-{[(1S*,4S*)-3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl]carbonyl}-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.362015
• LogD (pH = 7.4): 1.3620532
• Log P: 1.3620536
• 摩尔折射率: 102.2965 cm^3
• 极化性: 39.15408 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.98
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 1