(1R,5R)-3-(5-methoxy-1H-indole-2-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 771034
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC=C(C)C)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C22H29N3O2/c1-15(2)8-9-24-12-16-4-5-18(24)14-25(13-16)22(26)21-11-17-10-19(27-3)6-7-20(17)23-21/h6-8,10-11,16,18,23H,4-5,9,12-14H2,1-3H3/t16-,18-/m1/s1
• InChIKey: PJSZXDBUVCYKBQ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(5-methoxy-1H-indole-2-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(5-methoxy-1H-indole-2-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(5-methoxy-1H-indol-2-yl)carbonyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 12.654902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16580239
• LogD (pH = 7.4): 1.9356087
• Log P: 2.9107819
• 摩尔折射率: 109.3467 cm^3
• 极化性: 42.833122 Å^3
• 极化表面积: 48.57 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: 1
• Log P: 2.44
• LOG S: -3.96
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4