(2S,3R)-2-amino-3-methoxy-1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one

• ChemBase编号: 818713
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)[C@H]([C@H](OC)C)N)CC2
• Canonical SMILES: CO[C@@H]([C@@H](C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1)N)C
• InChI: InChI=1S/C19H27N5O2/c1-14(26-2)18(20)19(25)23-11-10-17-22-21-16(24(17)13-12-23)9-8-15-6-4-3-5-7-15/h3-7,14,18H,8-13,20H2,1-2H3/t14-,18+/m1/s1
• InChIKey: LDCOSVFELRDTOG-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-3-methoxy-1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one
• IUPAC传统名: (2S,3R)-2-amino-3-methoxy-1-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one
• 别名: ((1S,2R)-2-methoxy-1-{[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]carbonyl}propyl)amine

理论计算性质

JChem

• Acid pKa: 17.840343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7503577
• LogD (pH = 7.4): -0.06502986
• Log P: 0.48434472
• 摩尔折射率: 101.3279 cm^3
• 极化性: 38.66231 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.01
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6