(1R,5R)-6-(cyclopropylmethyl)-3-(4-methoxy-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 539000
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H28N2O2/c1-14-9-17(6-8-19(14)24-2)20(23)22-12-16-5-7-18(13-22)21(11-16)10-15-3-4-15/h6,8-9,15-16,18H,3-5,7,10-13H2,1-2H3/t16-,18-/m1/s1
• InChIKey: ASNBEDBZZXYTCN-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(4-methoxy-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(4-methoxy-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(4-methoxy-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4138399
• LogD (pH = 7.4): 1.1410068
• Log P: 2.8247714
• 摩尔折射率: 96.2477 cm^3
• 极化性: 37.038605 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.18
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4