N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase编号: 413054
• 分子式: C26H41N3O2
• 平均质量: 427.62264
• 单一同位素质量: 427.31987757
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CCCCC1CN(CCC(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)Cc2c(O1)cccc2
• InChI: InChI=1S/C26H41N3O2/c1-2-3-11-23-20-28(19-22-9-4-5-13-25(22)31-23)17-14-26(30)27-18-21-10-8-16-29-15-7-6-12-24(21)29/h4-5,9,13,21,23-24H,2-3,6-8,10-12,14-20H2,1H3,(H,27,30)/t21-,23?,24+/m0/s1
• InChIKey: KYMKQQSRKKHYRX-FYFGAKMPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.903866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.275336
• LogD (pH = 7.4): 0.7930816
• Log P: 3.9845073
• 摩尔折射率: 126.7251 cm^3
• 极化性: 49.91971 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.79
• LOG S: -4.37
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6