2-(cyclopropylmethyl)-1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 691761
• 分子式: C22H24N2O
• 平均质量: 332.43876
• 单一同位素质量: 332.1888634
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)CC1CC1
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)CC1CC1
• InChI: InChI=1S/C22H24N2O/c1-25-17-6-4-5-16(13-17)22-21-19(11-12-24(22)14-15-9-10-15)18-7-2-3-8-20(18)23-21/h2-8,13,15,22-23H,9-12,14H2,1H3
• InChIKey: SHBUVFBRAIAYEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 2-(cyclopropylmethyl)-1-(3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 2-(cyclopropylmethyl)-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.271894
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.654609
• LogD (pH = 7.4): 4.1582737
• Log P: 4.38044
• 摩尔折射率: 101.5623 cm^3
• 极化性: 40.60616 Å^3
• 极化表面积: 28.26 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: 2
• 质子供体: 1
• Log P: 4.7
• LOG S: -4.44
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 3