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

• ChemBase编号: 368932
• 分子式: C19H21ClN2O
• 平均质量: 328.83584
• 单一同位素质量: 328.13424098
• SMILES: N1(C(=O)c2c3c(c(Cl)ccc3)ccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc2c1cccc2Cl
• InChI: InChI=1S/C19H21ClN2O/c1-21-10-13-8-9-14(12-21)22(11-13)19(23)17-6-2-5-16-15(17)4-3-7-18(16)20/h2-7,13-14H,8-12H2,1H3/t13-,14+/m0/s1
• InChIKey: FWROMWSZWZLSJN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-chloronaphthalene-1-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-chloronaphthalene-1-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(5-chloro-1-naphthoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.43529153
• LogD (pH = 7.4): 2.1920562
• Log P: 3.2819655
• 摩尔折射率: 94.0563 cm^3
• 极化性: 37.34948 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.13
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1