(2R)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-phenyl-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanamide

• ChemBase编号: 226899
• 分子式: C29H45N3O2
• 平均质量: 467.6865
• 单一同位素质量: 467.3511777
• SMILES: C(=O)(N[C@@H](C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)Cc1ccccc1)[C@@H]1CC[C@H](CC1)C(C)C
• Canonical SMILES: O=C([C@@H](Cc1ccccc1)NC(=O)[C@@H]1CC[C@H](CC1)C(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C29H45N3O2/c1-21(2)23-13-15-24(16-14-23)28(33)31-26(19-22-9-4-3-5-10-22)29(34)30-20-25-11-8-18-32-17-7-6-12-27(25)32/h3-5,9-10,21,23-27H,6-8,11-20H2,1-2H3,(H,30,34)(H,31,33)/t23-,24-,25-,26+,27+/m0/s1
• InChIKey: RKMNNYCWZGTVFG-AFTJIJFZSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-phenyl-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanamide
• IUPAC传统名: (2R)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-phenyl-2-{[(1r,4r)-4-isopropylcyclohexyl]formamido}propanamide

登记号

• PubChem SID: 164282809
• PubChem CID: 71754046

理论计算性质

• Acid pKa: 13.089012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5111758
• LogD (pH = 7.4): 2.830764
• Log P: 4.884401
• 摩尔折射率: 138.1619 cm^3
• 极化性: 54.45209 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds