3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)propanamide

• ChemBase编号: 775004
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(noc2c1CCCC2)CN(C(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: CN(C(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2)Cc1noc2c1CCCC2
• InChI: InChI=1S/C21H33N3O2/c1-23(15-18-17-8-2-3-10-20(17)26-22-18)21(25)12-11-16-7-6-14-24-13-5-4-9-19(16)24/h16,19H,2-15H2,1H3/t16-,19+/m0/s1
• InChIKey: XFPBQMPCCCQUCE-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)propanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)propanamide
• 别名: N-methyl-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.49601546
• LogD (pH = 7.4): 0.7112052
• Log P: 2.911785
• 摩尔折射率: 103.943 cm^3
• 极化性: 39.84919 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.38
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5