1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propan-1-one

• ChemBase编号: 678923
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(nnn1CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)c1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c25-17(23-13-11-19(26)10-5-4-8-16(19)14-23)9-12-24-21-18(20-22-24)15-6-2-1-3-7-15/h1-3,6-7,16,26H,4-5,8-14H2/t16-,19-/m0/s1
• InChIKey: PNKJTBKHWKFKHG-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-(5-phenyl-1,2,3,4-tetrazol-2-yl)propan-1-one
• 别名: (4aS*,8aS*)-2-[3-(5-phenyl-2H-tetrazol-2-yl)propanoyl]octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.470226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0032516
• LogD (pH = 7.4): 2.0032518
• Log P: 2.0032518
• 摩尔折射率: 121.1375 cm^3
• 极化性: 38.135242 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.71
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4