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

• ChemBase编号: 608538
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1cc2Nc3c(CCc2cc1)cccc3
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C21H25N3O2/c1-26-14-18-6-4-12-24(18)21(25)22-17-11-10-16-9-8-15-5-2-3-7-19(15)23-20(16)13-17/h2-3,5,7,10-11,13,18,23H,4,6,8-9,12,14H2,1H3,(H,22,25)/t18-/m0/s1
• InChIKey: PNNIUXDTTCVVHQ-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.7463942
• Log P: 3.7463944
• 摩尔折射率: 104.4122 cm^3
• 极化性: 39.042553 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
• Acid pKa: 13.571503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.746393

Provided by Chembridge

• Log P: 3.31
• LOG S: -4.59
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 2