1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]isoquinoline

• ChemBase编号: 453613
• 分子式: C24H24FN3O
• 平均质量: 389.4652632
• 单一同位素质量: 389.19034062
• SMILES: N1(C(=O)c2c3c(ccn2)cccc3)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C24H24FN3O/c25-20-8-5-17(6-9-20)13-27-14-18-7-10-21(16-27)28(15-18)24(29)23-22-4-2-1-3-19(22)11-12-26-23/h1-6,8-9,11-12,18,21H,7,10,13-16H2/t18-,21+/m0/s1
• InChIKey: SANIXTOKGNDAKR-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]isoquinoline
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]isoquinoline
• 别名: 1-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}isoquinoline

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.63
• 极化表面积: 36.44 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5170456
• LogD (pH = 7.4): 3.226743
• Log P: 3.7132738
• 摩尔折射率: 111.5516 cm^3
• 极化性: 43.827618 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3