N-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-3-(methoxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 483507
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1CC(CC1)COC)Nc1cc2Nc3c(CCc2cc1)cccc3
• Canonical SMILES: COCC1CCN(C1)C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C21H25N3O2/c1-26-14-15-10-11-24(13-15)21(25)22-18-9-8-17-7-6-16-4-2-3-5-19(16)23-20(17)12-18/h2-5,8-9,12,15,23H,6-7,10-11,13-14H2,1H3,(H,22,25)
• InChIKey: YJDJQJKHTXUIKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-3-(methoxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-3-(methoxymethyl)pyrrolidine-1-carboxamide
• 别名: N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-3-(methoxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6091385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3465788
• LogD (pH = 7.4): 3.34658
• Log P: 3.3465803
• 摩尔折射率: 104.7512 cm^3
• 极化性: 39.042557 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.44
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3