(1R,2R,6S,7S)-4-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 495385
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: N1(C(=O)c2c(nc(nc2)C(C)C)C)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C18H25N3O/c1-10(2)17-19-7-14(11(3)20-17)18(22)21-8-15-12-4-5-13(6-12)16(15)9-21/h7,10,12-13,15-16H,4-6,8-9H2,1-3H3/t12-,13+,15-,16+
• InChIKey: MXZXEONMRJBLHQ-SDSIWUNFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4219215
• LogD (pH = 7.4): 2.4220338
• Log P: 2.4220352
• 摩尔折射率: 86.5894 cm^3
• 极化性: 32.974396 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.0
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2