(1S,5R)-1,3,3-trimethyl-6-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-6-azabicyclo[3.2.1]octane

• ChemBase编号: 351953
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(C(=O)c2cc(n3cnnc3)ncc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C18H23N5O/c1-17(2)7-14-8-18(3,9-17)10-23(14)16(24)13-4-5-19-15(6-13)22-11-20-21-12-22/h4-6,11-12,14H,7-10H2,1-3H3/t14-,18-/m1/s1
• InChIKey: BHVADHQBFDANKE-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-1,3,3-trimethyl-6-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6616361
• LogD (pH = 7.4): 1.6619412
• Log P: 1.6619451
• 摩尔折射率: 103.826 cm^3
• 极化性: 34.767403 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.62
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2